CAS号:94079-81-9-金石蚕苷 - [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate-科华智慧

1. 主信息

英文名:	[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
中文名:	金石蚕苷
CAS编号:	94079-81-9
化学分子式：	C₃₅H₄₆O₁₉
化学分子量：	770.7 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
来源：	连翘广东紫珠密蒙花来江藤
结构类型：	简单苯丙素类
其它名称或标识：	poliumoside

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	320	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+

4.3 InChlKey

YMWRMAOPKNYHMZ-VMPITWQZSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O

4.5 lsomeric SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 58 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -3.5 0 0
M  V30 2 C 5.19615 -3 0 0
M  V30 3 C 4.33013 -3.5 0 0
M  V30 4 C 3.4641 -3 0 0
M  V30 5 C 3.4641 -2 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 O 5.19615 -2 0 0
M  V30 8 O 4.33013 -0.5 0 0
M  V30 9 C 5.19615 1.02141e-14 0 0
M  V30 10 C 5.19615 1 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 4.33013 2.5 0 0
M  V30 13 C 5.19615 3 0 0
M  V30 14 C 6.06218 2.5 0 0
M  V30 15 O 6.06218 1.5 0 0
M  V30 16 O 6.9282 3 0 0
M  V30 17 C 7.79423 2.5 0 0
M  V30 18 C 7.79423 1.5 0 0
M  V30 19 C 8.66025 1 0 0
M  V30 20 C 8.66025 1.82077e-14 0 0
M  V30 21 C 9.52628 -0.5 0 0
M  V30 22 C 10.3923 2.30926e-14 0 0
M  V30 23 C 10.3923 1 0 0
M  V30 24 C 9.52628 1.5 0 0
M  V30 25 O 11.2583 -0.5 0 0
M  V30 26 O 9.52628 -1.5 0 0
M  V30 27 O 5.19615 4 0 0
M  V30 28 O 3.4641 3 0 0
M  V30 29 C 3.4641 4 0 0
M  V30 30 C 2.59808 4.5 0 0
M  V30 31 C 2.59808 5.5 0 0
M  V30 32 C 3.4641 6 0 0
M  V30 33 C 4.33013 5.5 0 0
M  V30 34 O 4.33013 4.5 0 0
M  V30 35 C 5.19615 6 0 0
M  V30 36 O 3.4641 7 0 0
M  V30 37 O 1.73205 6 0 0
M  V30 38 O 1.73205 4 0 0
M  V30 39 O 3.4641 1 0 0
M  V30 40 C 2.59808 1.5 0 0
M  V30 41 O 2.59808 2.5 0 0
M  V30 42 C 1.73205 1 0 0
M  V30 43 C 0.866025 1.5 0 0
M  V30 44 C -3.33067e-15 1 0 0
M  V30 45 C -0.866025 1.5 0 0
M  V30 46 C -1.73205 1 0 0
M  V30 47 C -1.73205 -3.88578e-15 0 0
M  V30 48 C -0.866025 -0.5 0 0
M  V30 49 C -0 -0 0 0
M  V30 50 O -2.59808 -0.5 0 0
M  V30 51 O -2.59808 1.5 0 0
M  V30 52 O 2.59808 -1.5 0 0
M  V30 53 O 2.59808 -3.5 0 0
M  V30 54 O 4.33013 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 54
M  V30 6 1 4 5
M  V30 7 1 4 53
M  V30 8 1 5 6
M  V30 9 1 5 52
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 39
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 2 23 24
M  V30 35 1 28 29
M  V30 36 1 29 34
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 38
M  V30 40 1 31 32
M  V30 41 1 31 37
M  V30 42 1 32 33
M  V30 43 1 32 36
M  V30 44 1 33 34
M  V30 45 1 33 35
M  V30 46 1 39 40
M  V30 47 2 40 41
M  V30 48 1 40 42
M  V30 49 2 42 43
M  V30 50 1 43 44
M  V30 51 1 44 49
M  V30 52 2 44 45
M  V30 53 1 45 46
M  V30 54 2 46 47
M  V30 55 1 46 51
M  V30 56 1 47 48
M  V30 57 1 47 50
M  V30 58 2 48 49
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型